{"id":"https://openalex.org/W2024216557","doi":"https://doi.org/10.1007/s10822-012-9568-8","title":"The SAMPL3 blind prediction challenge: transfer energy overview","display_name":"The SAMPL3 blind prediction challenge: transfer energy overview","publication_year":2012,"publication_date":"2012-04-02","ids":{"openalex":"https://openalex.org/W2024216557","doi":"https://doi.org/10.1007/s10822-012-9568-8","mag":"2024216557","pmid":"https://pubmed.ncbi.nlm.nih.gov/22476552"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-012-9568-8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-012-9568-8","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5074294267","display_name":"Matthew T. Geballe","orcid":null},"institutions":[{"id":"https://openalex.org/I4210106217","display_name":"OpenEye (Sweden)","ror":"https://ror.org/019r2ty74","country_code":"SE","type":"company","lineage":["https://openalex.org/I4210106217"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"Matthew T. Geballe","raw_affiliation_strings":["OpenEye Scientific Software, Santa Fe, NM 87508, USA. geballem@gmail.com","OpenEye Scientific Software"],"affiliations":[{"raw_affiliation_string":"OpenEye Scientific Software, Santa Fe, NM 87508, USA. geballem@gmail.com","institution_ids":[]},{"raw_affiliation_string":"OpenEye Scientific Software","institution_ids":["https://openalex.org/I4210106217"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5076121793","display_name":"J. Peter Guthrie","orcid":null},"institutions":[{"id":"https://openalex.org/I125749732","display_name":"Western University","ror":"https://ror.org/02grkyz14","country_code":"CA","type":"education","lineage":["https://openalex.org/I125749732"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"J. Peter Guthrie","raw_affiliation_strings":["Department of Chemistry, University of Western Ontario, London, ON, Canada","University of Western Ontario"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Western Ontario, London, ON, Canada","institution_ids":["https://openalex.org/I125749732"]},{"raw_affiliation_string":"University of Western Ontario","institution_ids":["https://openalex.org/I125749732"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5074294267"],"corresponding_institution_ids":["https://openalex.org/I4210106217"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":5.23,"has_fulltext":false,"cited_by_count":72,"citation_normalized_percentile":{"value":0.95787501,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"26","issue":"5","first_page":"489","last_page":"496"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9986000061035156,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9986000061035156,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9973000288009644,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9876000285148621,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.8958965539932251},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.6379033327102661},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5785167813301086},{"id":"https://openalex.org/keywords/transfer","display_name":"Transfer (computing)","score":0.5418612957000732},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.5099676847457886},{"id":"https://openalex.org/keywords/energy-transfer","display_name":"Energy transfer","score":0.4862176477909088},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.47007280588150024},{"id":"https://openalex.org/keywords/path","display_name":"Path (computing)","score":0.45342302322387695},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.45185673236846924},{"id":"https://openalex.org/keywords/biphenyl","display_name":"Biphenyl","score":0.4470314383506775},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4464270770549774},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.40668293833732605},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4038432836532593},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.36470091342926025},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.22684970498085022},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.14582496881484985},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.10150718688964844},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.09987449645996094}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.8958965539932251},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6379033327102661},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5785167813301086},{"id":"https://openalex.org/C2776175482","wikidata":"https://www.wikidata.org/wiki/Q1195816","display_name":"Transfer (computing)","level":2,"score":0.5418612957000732},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.5099676847457886},{"id":"https://openalex.org/C106447425","wikidata":"https://www.wikidata.org/wiki/Q11379","display_name":"Energy transfer","level":2,"score":0.4862176477909088},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.47007280588150024},{"id":"https://openalex.org/C2777735758","wikidata":"https://www.wikidata.org/wiki/Q817765","display_name":"Path (computing)","level":2,"score":0.45342302322387695},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.45185673236846924},{"id":"https://openalex.org/C2780591471","wikidata":"https://www.wikidata.org/wiki/Q410915","display_name":"Biphenyl","level":2,"score":0.4470314383506775},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4464270770549774},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.40668293833732605},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4038432836532593},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.36470091342926025},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.22684970498085022},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.14582496881484985},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10150718688964844},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.09987449645996094},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001713","descriptor_name":"Biphenyl Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001713","descriptor_name":"Biphenyl Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001713","descriptor_name":"Biphenyl Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002713","descriptor_name":"Chlorine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002713","descriptor_name":"Chlorine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002713","descriptor_name":"Chlorine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004147","descriptor_name":"Dioxins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004147","descriptor_name":"Dioxins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004147","descriptor_name":"Dioxins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004735","descriptor_name":"Energy Transfer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004735","descriptor_name":"Energy Transfer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004735","descriptor_name":"Energy Transfer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004980","descriptor_name":"Ethane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004980","descriptor_name":"Ethane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004980","descriptor_name":"Ethane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-012-9568-8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-012-9568-8","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:22476552","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22476552","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.8100000023841858}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W1580786388","https://openalex.org/W1587176568","https://openalex.org/W1966363041","https://openalex.org/W1969162656","https://openalex.org/W1972414482","https://openalex.org/W1980732696","https://openalex.org/W1984099183","https://openalex.org/W2000935874","https://openalex.org/W2009195026","https://openalex.org/W2017699309","https://openalex.org/W2020851837","https://openalex.org/W2053478590","https://openalex.org/W2063074295","https://openalex.org/W2067277070","https://openalex.org/W2067722023","https://openalex.org/W2068465600","https://openalex.org/W2073758233","https://openalex.org/W2075720910","https://openalex.org/W2082600837","https://openalex.org/W2094321423","https://openalex.org/W2139319756","https://openalex.org/W2322398337","https://openalex.org/W4233754519"],"related_works":["https://openalex.org/W2008081429","https://openalex.org/W2130885844","https://openalex.org/W2015346171","https://openalex.org/W2112947092","https://openalex.org/W1995101448","https://openalex.org/W1976768623","https://openalex.org/W2109249314","https://openalex.org/W2001506343","https://openalex.org/W2064596479","https://openalex.org/W2024216557"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":7},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":14},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":13},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":10},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}